2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-iodophenyl)ethanamine

C13H15BrIN3 — CID 105000226

IUPAC2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-iodophenyl)ethanamine
SMILESCc1nn(C)c(CC(N)c2cccc(I)c2)c1Br
InChIInChI=1S/C13H15BrIN3/c1-8-13(14)12(18(2)17-8)7-11(16)9-4-3-5-10(15)6-9/h3-6,11H,7,16H2,1-2H3
InChIKeyYOIOQSRSGMJIDM-UHFFFAOYSA-N
MW420.09 g/mol
LogP3.34
Rot. Bonds3

About 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-iodophenyl)ethanamine

2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-iodophenyl)ethanamine (PubChem CID 105000226) has the molecular formula C13H15BrIN3 and a molecular weight of 420.09 g/mol. Its IUPAC name is 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-iodophenyl)ethanamine.

Molecular Properties

Compound Name2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-iodophenyl)ethanamine
PubChem CID105000226
Molecular FormulaC13H15BrIN3
Molecular Weight420.09 g/mol
Exact Mass418.95
IUPAC Name2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-iodophenyl)ethanamine
SMILESCc1nn(C)c(CC(N)c2cccc(I)c2)c1Br
InChIInChI=1S/C13H15BrIN3/c1-8-13(14)12(18(2)17-8)7-11(16)9-4-3-5-10(15)6-9/h3-6,11H,7,16H2,1-2H3
InChIKeyYOIOQSRSGMJIDM-UHFFFAOYSA-N
XLogP3.34
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.09
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,6-dimethoxyphenyl)ethanamine
CID 105000224
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-bromo-2-fluorophenyl)ethanamine
CID 107953264
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-methylthiophen-2-yl)ethanamine
CID 105000529
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,5-dichlorophenyl)ethanamine
CID 105000382
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(4-methyl-3-pyridinyl)ethanamine
CID 114878006
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanamine
CID 105160942
4-bromo-5-(3-chloro-2-methyl-3-phenylpropyl)-1,3-dimethylpyrazole
CID 104846442
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2-methoxy-3-pyridinyl)ethanamine
CID 105160896
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3-chloro-4-iodophenyl)ethanamine
CID 103215560
3-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-methoxy-1-phenylpropan-2-ol
CID 116756796
(1R)-1-amino-3-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-phenylpropan-2-one
CID 104891130
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(thiadiazol-5-yl)ethanamine
CID 105160984

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-iodophenyl)ethanamine?
The IUPAC name of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-iodophenyl)ethanamine (CID 105000226) is 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-iodophenyl)ethanamine.
What is the SMILES notation for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-iodophenyl)ethanamine?
The canonical SMILES for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-iodophenyl)ethanamine is Cc1nn(C)c(CC(N)c2cccc(I)c2)c1Br.
What is the InChIKey of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-iodophenyl)ethanamine?
The InChIKey is YOIOQSRSGMJIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrIN3/c1-8-13(14)12(18(2)17-8)7-11(16)9-4-3-5-10(15)6-9/h3-6,11H,7,16H2,1-2H3.
What are the key properties of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-iodophenyl)ethanamine?
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-iodophenyl)ethanamine has a molecular weight of 420.09 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-iodophenyl)ethanamine is sourced from PubChem (CID 105000226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).